Investigation of adsorption properties of CS2 on hexagonal boron nitride

Carbon disulfide (CS2) is ubiquitous throughout the environment. It has been detected in air, water, sediment, and soil; however, it is present primarily in the air. CS2 is not only extensively used in industry and laboratories as solvent or a reactive reagent but also frequently used for dry cleaning and as an insecticide for the conservation of grains. mobile liquid at room temperature. Due to detect CS2 concentration in the air, gas sensors have been considered promising alternatives for environmental measurements due to their low cost, high sensitivity, fast response and direct electronic interface [1-2].In this work, the CS2 adsorption on the surfaces of hexagonal boron nitride (h-NT) studied using density functional theory (DFT) at B3LYP functional along with 6-31G** basis set as implemented in the Gaussian 03 program package, with the aim of understanding the adsorption behavior at various sites (see Fig. 1). DFT calculations confirmed the energetic stability of the optimized geometries and revealed that CS2 molecule adsorbed on the h-BN through weak van der Waals (vdW) interaction, which means that the adsorption is physisorption process. Our results show that the adsorption energy for our complexes varies from -1.575 to -0.525 kJ/mol and the most stable configuration is configuration A, which atom sulfur gas molecule prefers attach to N atom of h-BN.